Mrv1652304062014102D          

 13 12  0  0  0  0            999 V2000
 2497.7702 2498.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.7702 2497.9831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2497.9831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9157 2497.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6302 2497.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.1991 2498.8081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2496.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3413 2498.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.0557 2500.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2499.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.4847 2500.2269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064052

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CO)C(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S/c7-3(1-9)5(10)8-4(2-13)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1

> <INCHI_KEY>
FFOKMZOAVHEWET-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4S

> <MOLECULAR_WEIGHT>
208.23

> <EXACT_MASS>
208.051778048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.502195443025876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-2.92

> <JCHEM_LOGP>
-4.379737257372703

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.051837297329211

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4635342591174694

> <JCHEM_PKA_STRONGEST_BASIC>
7.846590938266492

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
47.0647

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064052

> <GENERIC_NAME>
Serylcysteine

$$$$